Information card for entry 1514148

Structure parameters

• Formula: C26 H28 Co F6 N4 O9 S2
• Calculated formula: C26 H28 Co F6 N4 O9 S2
• SMILES: c1cccc2C(C)c3cccc4C5(C)c6cccc[n]6[Co]([n]12)([n]34)([n]1c5cccc1)(OS(=O)(=O)C(F)(F)F)[OH2].O.O.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts
• Authors of publication: Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N.
• Journal of publication: Energy & Environmental Science
• Year of publication: 2014
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 1477
• a: 9.6468 ± 0.0005 Å
• b: 11.9557 ± 0.0006 Å
• c: 14.9502 ± 0.0008 Å
• α: 105.694 ± 0.003°
• β: 105.787 ± 0.003°
• γ: 100.066 ± 0.003°
• Cell volume: 1538.89 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No